2-[[4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C17H18ClN4O3S- — CID 135557650

IUPAC2-[[4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESO=C([O-])CSc1nnc(C2CCCCC2)n1/N=C/c1cc(Cl)ccc1O
InChIInChI=1S/C17H19ClN4O3S/c18-13-6-7-14(23)12(8-13)9-19-22-16(11-4-2-1-3-5-11)20-21-17(22)26-10-15(24)25/h6-9,11,23H,1-5,10H2,(H,24,25)/p-1/b19-9+
InChIKeyKXFADODOLDXROU-DJKKODMXSA-M
MW393.88 g/mol
LogP2.41
Rot. Bonds6

About 2-[[4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetate

2-[[4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 135557650) has the molecular formula C17H18ClN4O3S- and a molecular weight of 393.88 g/mol. Its IUPAC name is 2-[[4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name2-[[4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID135557650
Molecular FormulaC17H18ClN4O3S-
Molecular Weight393.88 g/mol
Exact Mass393.08
IUPAC Name2-[[4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESO=C([O-])CSc1nnc(C2CCCCC2)n1/N=C/c1cc(Cl)ccc1O
InChIInChI=1S/C17H19ClN4O3S/c18-13-6-7-14(23)12(8-13)9-19-22-16(11-4-2-1-3-5-11)20-21-17(22)26-10-15(24)25/h6-9,11,23H,1-5,10H2,(H,24,25)/p-1/b19-9+
InChIKeyKXFADODOLDXROU-DJKKODMXSA-M
XLogP2.41
TPSA103.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.88
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of 2-[[4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 135557650) is 2-[[4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for 2-[[4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for 2-[[4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetate is O=C([O-])CSc1nnc(C2CCCCC2)n1/N=C/c1cc(Cl)ccc1O.
What is the InChIKey of 2-[[4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is KXFADODOLDXROU-DJKKODMXSA-M. The full InChI is InChI=1S/C17H19ClN4O3S/c18-13-6-7-14(23)12(8-13)9-19-22-16(11-4-2-1-3-5-11)20-21-17(22)26-10-15(24)25/h6-9,11,23H,1-5,10H2,(H,24,25)/p-1/b19-9+.
What are the key properties of 2-[[4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
2-[[4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 393.88 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 135557650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).